Chemical Data Collections最新文献

{"title":"Corrosion mitigation of (E)-N-benzylidene-4-nitrobenzenamine on mild steel in acidic medium: Experimental and Theoretical Analysis","authors":"Ragini L. Minagalavar ,&nbsp;S.K. Rajappa ,&nbsp;Manohar R. Rathod ,&nbsp;Ashok M. Sajjan","doi":"10.1016/j.cdc.2024.101143","DOIUrl":"10.1016/j.cdc.2024.101143","url":null,"abstract":"<div><p>The current study focuses on investigating the corrosion-inhibitory characteristics of the Schiff base (E)-N-benzylidene-4-nitrobenzenamine. The efficacy of the compound in preventing mild steel (MS) corrosion in a 1 M HCl solution was assessed using mass loss, potentiodynamic polarization, and electrochemical impedance spectroscopy techniques (EIS). In addition, measurements of polarization resistance suggested that the substance functions as a mixed-type inhibitor, primarily functioning as a cathodic inhibitor. EIS revealed that the compound impedes corrosion by increasing the charge transfer resistance at the interfaces between the metal and solution. The (E)-N-benzylidene-4-nitrobenzenamine compound conformed to the Langmuir adsorption isotherm. Additional confirmation of the development of a protective layer on MS surfaces was established through examinations using SEM (Scanning Electron Microscopy), and AFM (Atomic Force Microscopy). DFT (Density Functional Theory) studies and MD simulations were utilized to augment comprehension of corrosion inhibition mechanisms and adsorption characteristics.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"51 ","pages":"Article 101143"},"PeriodicalIF":2.218,"publicationDate":"2024-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141050512","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Use of Erythrina Variegata Linn as green corrosion inhibitor for steel in 0.5 M Sulphuric acid","authors":"Swagata Kalita,&nbsp;Jasdeep Kaur,&nbsp;Akhil Saxena","doi":"10.1016/j.cdc.2024.101142","DOIUrl":"https://doi.org/10.1016/j.cdc.2024.101142","url":null,"abstract":"<div><p>The potential anti-corrosion effect of <em>Erythrina Variegata Linn</em> leaf extract on steel in 0.5 M H₂SO₄ solution is investigated in this work. On the steel surface, the extract created a layer of protection, which showed maximal efficiency in resisting the corrosion at 88.88%, this was particularly evident at a 1000 mg/L concentration. To verify its potential to inhibit corrosion, a range of analytical methods were used, such as UV, SEM, phytochemical screening, electrochemical measurements, and quantum chemical investigations. The presence of double bonds and heteroatoms in the chemical constituent is responsible for inhibiting corrosion. Instrumentation such as UV analysis provides detailed insights into molecular interactions, aiding in the understanding of inhibitive mechanisms. The corrosion inhibition capacity rises up on increasing <em>Erythrina Variegata Linn</em> till 1000 ppm. Based upon quantum chemical calculations, 6‑hydroxy genistein has more adsorption capacity than Alpinum Isoflavone. This investigation determined the potential utility of <em>Erythrina Variegata Linn</em> leaf extract as a sustainable, environmentally benign inhibitor of steel corrosion in harsh environments like 0.5 M H₂SO_4.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"51 ","pages":"Article 101142"},"PeriodicalIF":2.218,"publicationDate":"2024-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140947156","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Study of the inhibition of carbon steel corrosion by two pyridazin derivatives in 1 M HCl: Experimental study and theoretical approach✰","authors":"H. Zarrok ,&nbsp;S. Daoui ,&nbsp;N. Benzbiria ,&nbsp;A. Barrahi ,&nbsp;F. Benhiba ,&nbsp;M. Galai ,&nbsp;M. Ebn Touhami ,&nbsp;I. Warad ,&nbsp;K. Karrouchi ,&nbsp;N. Benchat ,&nbsp;A. Zarrouk","doi":"10.1016/j.cdc.2024.101140","DOIUrl":"https://doi.org/10.1016/j.cdc.2024.101140","url":null,"abstract":"<div><p>The assessment of the corrosion inhibitory efficacy of two novel pyridine derivatives, specifically (E)-2-(5-(2-chlorobenzyl)-6-oxo-3-styrylpyridazin-1(6H)-yl)acetic acid (CO4) and (E)-6-(4-hydroxystyryl)pyridazin-3(2H)-one (CO38), was conducted through Numerous methods, such as Potentiodynamic polarization (PDP), electrochemical impedance spectroscopy (EIS), scanning electron microscopy (SEM) and Energy Dispersive X-ray (EDX) analysis, UV–visible spectroscopy, and theoretical calculations, were used to evaluate the effectiveness in preventing corrosion for carbon steel (C.S). In response to the increasing demand for environmentally friendly and biodegradable products, CO38 and CO4 inhibitors were used. Tests revealed that CO38 and CO4 inhibitory efficacy increased with concentration, reaching 96.2 % and 93.7 %, respectively. In a 1 M HCl solution, PDP investigations demonstrated that these inhibitors act as mixed-type inhibitors. Scanning electron microscopy (SEM) revealed the creation of protective layers that prevent C.S dissolution in the acid solution. These findings were supported by theoretical investigations that employed density functional theory (DFT) and molecular dynamics (MD) simulations.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"51 ","pages":"Article 101140"},"PeriodicalIF":2.218,"publicationDate":"2024-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141090810","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Valorization of citrus waste using reactive distillation for sustainable biodiesel production","authors":"Shourabh Singh Raghuwanshi,&nbsp;Shivangi Sharma,&nbsp;Tanish Kasera","doi":"10.1016/j.cdc.2024.101141","DOIUrl":"https://doi.org/10.1016/j.cdc.2024.101141","url":null,"abstract":"<div><p>Except for orange juice, the remainder is major waste created during orange processing. Indeed, this residue is an issue in the citrus business since its chemical makeup is more complex than other agro-industrial wastes like peels and seeds. Orange peels conceal within them valuable resources in the form of wax and aromatic oil, comprising a mixture of hydrocarbons and other chemical compounds. While in India, orange peels are typically perceived as domestic waste or consigned to landfills, they possess a rich history of traditional applications in medicine and insect repellent. This study aims to produce biodiesel from orange peel oil via trans-eterification process in reactive distillation transforming waste into wealth. Experimental outcomes demonstrate that revamping the reboiler duty and reflux ratio within specified ranges achieves the highest purity level of 96 %, corresponding to a reboiler duty of 6824.28 BTU/hr and a reflux ratio of 4.</p><p>Reactive distillation being highly complex and non linear in nature, a time varying control study is must. In view of this, dynamic simulations is performed that reveal at methanol flow rate of 0.07 liters per minute, a reboiler duty of 6810 BTU/hr can be retained corresponding to highest purity level. Characterization of the B20 biodiesel from orange oil (comprising 20.00 % biodiesel and 80.00 % diesel) showcases its suitability, with a basic pH of 7.6, a density of 872 kg/m³, a viscosity of 2 cSt, and a flash point of 180 °C.</p><p>Economic Analysis is another important aspect of any research. Comparison between the two production processes were made in terms of the economic indicators such as Return-On-Investment (ROI) and payback period. The simulation results show that the reactive distillation catalyzed is more economically advantageous than the conventional process for biodiesel synthesis due to a much higher ROI, and lower payback period.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"51 ","pages":"Article 101141"},"PeriodicalIF":2.218,"publicationDate":"2024-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140910389","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Hexavalent chromium removal by electrocoagulation using iron scrap electrodes: Optimization and kinetic modeling","authors":"Gabriel André Tochetto ,&nbsp;Vilson Conrado da Luz ,&nbsp;Adriana Dervanoski ,&nbsp;Gean Delise Leal Pasquali","doi":"10.1016/j.cdc.2024.101138","DOIUrl":"https://doi.org/10.1016/j.cdc.2024.101138","url":null,"abstract":"<div><p>Electrocoagulation is an advanced process that ensures efficiency in treating effluents containing heavy metals. The cost minimization through the reuse of scrap metal as electrodes gains prominence due to its high efficiency. This study aimed to evaluate and establish an optimized system for Cr(VI) electrocoagulation using scrap iron electrodes. The optimized system was derived through a series of experimental designs such as Plackett–Burman and Central Composite Rotatable Design, considering variables such as pH, Cr(VI) concentration, system temperature, agitation, applied electrical current, and reaction time. The results demonstrated that an efficient and optimized system for Cr(VI) removal through electrocoagulation using scrap iron electrodes, achieved for a 1 L volume, involves the use of: a current of 0.7 A, pH 1.5, 0.75 mg L⁻¹ of NaCl, and a time range of 30–45 min for concentrations ranging from 80 to 150 mg L⁻¹.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"51 ","pages":"Article 101138"},"PeriodicalIF":2.218,"publicationDate":"2024-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140807082","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Green synthesis, characterization and optimization of silver nanoparticles from Carica papaya using Box Behnken design and its activity against dental caries causing Streptococcus sp","authors":"T. Subha ,&nbsp;M. Srilatha ,&nbsp;P. Naveen ,&nbsp;R. Thirumalaisamy","doi":"10.1016/j.cdc.2024.101139","DOIUrl":"https://doi.org/10.1016/j.cdc.2024.101139","url":null,"abstract":"<div><p>In current scenario, Oral diseases are the most prevalent and challenging diseases globally and it causes serious health and economic burdens for those who are affected. <em>Carica papaya</em> is used to treat oral diseases in Ayurvedic medicines from very long time. In current study aqueous leaf extract of <em>C. papaya</em> utilize to green synthesize silver nanoparticles for oral pathogen treatment. Green synthesized silver nanoparticles from <em>C. papaya</em> characterized using UV–Visible, FTIR, XRD and SEM analysis. Green synthesis of silver nanoparticles from <em>C. papaya</em> optimized by utilizing Box–Behnken based response surface methodology software. Characterization of green synthesized silver nanoparticles from <em>C. papaya</em> reveals that has maximal absorbance at 510 nm shown strong vibrational band at 3490 cm⁻¹ in IR analysis indicate silver nanoparticle formation. SEM analysis reveals 30–55 nm sized spherical shaped nanoparticles which was further affirmed by XRD analysis. Further green synthesized silver nanoparticles synthesized from <em>C. papaya</em> leaf extract shown anti-microbial activity against dental caries causing microorganism with zone of inhibition values 10, 14, 15 mm diameter respectively against <em>S. mutans</em> (ATCC25175)<em>, S. gordonii</em> (ATCC10558)<em>, S. anginosus</em> (ATCC33397) dental caries pathogen at 10 µg nanoparticle concentration. The functional groups of bioactive compounds from <em>C. papaya</em> responsible for effective reduction of silver ions and its inhibitory activity against tooth decay causing bacteria were assayed in this current research study. The current study proven that the green synthesized silver nanoparticles from <em>C. papaya</em> leaf extract possess significant applications in dental applications and we recommend this silver nanoparticle found suitable applications in biomaterial applications in dental industry.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"51 ","pages":"Article 101139"},"PeriodicalIF":2.218,"publicationDate":"2024-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140905849","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, spectral characteristics and molecular structure of N-(2,2,2-trichloro-1-(hydrazinecarbothioamido)ethyl)carboxamides","authors":"Valeriia V. Pavlova,&nbsp;Pavlo V. Zadorozhnii,&nbsp;Vadym V. Kiselev,&nbsp;Aleksandr V. Kharchenko","doi":"10.1016/j.cdc.2024.101137","DOIUrl":"10.1016/j.cdc.2024.101137","url":null,"abstract":"<div><p>Thiosemicarbazide derivatives are widely used as substrates for organic synthesis, and as analytical reagents and have a wide range of biological activities. In this work, we report synthesizing a series of new thiosemicarbazide derivatives functionalized with an <em>N</em>-(2,2,2-trichloroethyl)carboxamide group at the thioamide nitrogen atom. These compounds were obtained by adding hydrazine hydrate to <em>N</em>-(2,2,2-trichloro-1-isothiocyanatoethyl)carboxamides. Optimization of reaction conditions was carried out under the control of LC-MS analysis. The highest yields were observed at room temperature using MTBE as a solvent. The yield of target products under these conditions was 68–94 %. The structure of the obtained compounds was confirmed by ¹H, ¹³C NMR, and IR spectroscopy data, as well as the selective X-ray diffraction analysis carried out for 3-methyl-<em>N</em>-(2,2,2-trichloro-1-(hydrazinecarbothioamido)ethyl)butanamide.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"51 ","pages":"Article 101137"},"PeriodicalIF":2.218,"publicationDate":"2024-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140787314","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Fabrication and investigating of a nano-structured electrochemical sensor to measure the amount of atrazine pollution poison in water and wastewater","authors":"Ghufran Lutfi Ismaeel ,&nbsp;Shaymaa Abed Hussein ,&nbsp;Gulrux Daminova ,&nbsp;Jameel Mohammed Ameen Sulaiman ,&nbsp;Mohaned Mohammed Hani ,&nbsp;Eftikhaar Hasan Kadhum ,&nbsp;Shahad Abdulhadi Khuder ,&nbsp;Safaa Mustafa Hameed ,&nbsp;Ahmed Read Al-Tameemi ,&nbsp;Zaid H. Mahmoud ,&nbsp;Ehsan Kianfar","doi":"10.1016/j.cdc.2024.101135","DOIUrl":"https://doi.org/10.1016/j.cdc.2024.101135","url":null,"abstract":"<div><p>In this article, a layer of nickel and cobalt salt is placed on the surface of a pure gold electrode, and in this way, the electrode is modified and finally a modified gold sensor is made, which is used to measure atrazine is used to remove the pollution poison in water and wastewater. This modified electrode is made at room temperature, which can be used at optimal pH = 9 stabilized by Britton-Robinson buffer and other chemical and device parameters. In this experiment, cyclic voltammetry techniques were used to study and investigate electrochemical reactions and SEM to study the structured of the electrode. The structured of this sensor is completely new and presented for the first time, and it is able to respond to very small amounts of these substances in the samples containing it. This electrode shows a linear behavior in the concentration of 100 nanomolar of atrazine poison. The detection limit of this electrode is 0.009 nM for atrazine. High signal to noise, wide linear range of response, high sensitivity and appropriate selectivity of this sensor will be its unique advantages.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"51 ","pages":"Article 101135"},"PeriodicalIF":2.218,"publicationDate":"2024-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140543803","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Measurement & correlation of isobaric vapor-liquid equilibrium (VLE) data of methyl tert‑butyl ether (MTBE) + acetic acid (AA) system","authors":"Priyank Khirsariya ,&nbsp;Vyomesh M. Parsana ,&nbsp;Kedar Joshi","doi":"10.1016/j.cdc.2024.101134","DOIUrl":"https://doi.org/10.1016/j.cdc.2024.101134","url":null,"abstract":"<div><p>Acetic acid (AA) is extensively used as a commodity chemical in industrial processes and its separation from aqueous solutions is a critical aspect of industrial processes. Methyl tert‑butyl ether (MTBE) is one of the most promising solvents for separating pure acetic acid from its aqueous solution via extraction. To recover MTBE solvent form extract phase, VLE data is required. An isobaric VLE study of MTBE + AA using an ebulliometer in the range of 60–90 kPa is reported in this article. Excess Gibbs energy models such as Wilson, NRTL, and UNIQUAC were used to correlate VLE data. The calculated BIPs were found suitable for presenting the VLE data in all pressure range and no azeotrope formation was observed. Average absolute deviation in temperature for Wilson, NRTL, and UNIQUAC models was reported. Redlich and Kister's area test and Wisniak's L–W test were used to check the thermodynamic consistency of the experimental data.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"51 ","pages":"Article 101134"},"PeriodicalIF":2.218,"publicationDate":"2024-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140332675","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, in vitro α-amylase activity and molecular docking study of benzoxazole derivatives","authors":"Hayat Ullah ,&nbsp;Fazal Rahim ,&nbsp;Imad Uddin ,&nbsp;Misbah Ullah Khan ,&nbsp;Fahad Khan ,&nbsp;Amjad Hussain ,&nbsp;Rafaqat Hussain ,&nbsp;Shoaib Khan","doi":"10.1016/j.cdc.2024.101133","DOIUrl":"10.1016/j.cdc.2024.101133","url":null,"abstract":"<div><p>In current study, an efficient and simple synthesis of phenyl-benzoxazoles derivatives (1–14) were carried out, upon cyclization of 2-aminophenol with substituted aldehyde. All synthesized derivatives were characterized through NMR and HREI-MS spectroscopic techniques. All derivatives showed from excellent to moderate inhibitory potential with IC₅₀ value ranging from 0.80 ± 0.09 to 19.30 ± 0.49 µM as compared to the reference drug acarbose (IC₅₀ = 1.70 ± 0.10 <em>µ</em>M). Derivative 9 (IC₅₀ = 0.80 ± 0.09 <em>µ</em>M) was the most potent while derivative 10 (IC₅₀ = 1.03 ± 0.03 µM) with stand second most potent one. Structural activity relationship (SAR) was carried out which mainly depend upon nature, position and number of the substituent/s on aryl ring. Molecular docking study was carried out to determine the binding interaction of the most potent derivatives in the active site/s of enzyme.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"51 ","pages":"Article 101133"},"PeriodicalIF":2.218,"publicationDate":"2024-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140271268","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}